3-(3-nitroanilino)propan-1-ol

C9H12N2O3 — CID 13409919

IUPAC3-(3-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1cccc(NCCCO)c1
InChIInChI=1S/C9H12N2O3/c12-6-2-5-10-8-3-1-4-9(7-8)11(13)14/h1,3-4,7,10,12H,2,5-6H2
InChIKeyJITLSFGTJOKWRX-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.39
Rot. Bonds5

About 3-(3-nitroanilino)propan-1-ol

3-(3-nitroanilino)propan-1-ol (PubChem CID 13409919) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(3-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(3-nitroanilino)propan-1-ol
PubChem CID13409919
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(3-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1cccc(NCCCO)c1
InChIInChI=1S/C9H12N2O3/c12-6-2-5-10-8-3-1-4-9(7-8)11(13)14/h1,3-4,7,10,12H,2,5-6H2
InChIKeyJITLSFGTJOKWRX-UHFFFAOYSA-N
XLogP1.39
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitroanilino)propanoic acid
CID 3428930
3-(3-nitroanilino)propanamide
CID 21238871
3-(3-nitroanilino)propanal
CID 174734242
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-(3-hydrazinyl-5-nitroanilino)propan-1-ol
CID 80944084
N-(5-hydroxypentyl)-N'-(3-nitrophenyl)oxamide
CID 108513314
1-(3-nitroanilino)propan-2-one
CID 141021170
1-(3-nitroanilino)propan-2-ol
CID 43500225
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitroanilino)propan-1-ol?
The IUPAC name of 3-(3-nitroanilino)propan-1-ol (CID 13409919) is 3-(3-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(3-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(3-nitroanilino)propan-1-ol is O=[N+]([O-])c1cccc(NCCCO)c1.
What is the InChIKey of 3-(3-nitroanilino)propan-1-ol?
The InChIKey is JITLSFGTJOKWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-6-2-5-10-8-3-1-4-9(7-8)11(13)14/h1,3-4,7,10,12H,2,5-6H2.
What are the key properties of 3-(3-nitroanilino)propan-1-ol?
3-(3-nitroanilino)propan-1-ol has a molecular weight of 196.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitroanilino)propan-1-ol is sourced from PubChem (CID 13409919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).